MMsINC Database Search


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MMsINC code: MMs01051783

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C22H23ClN4O/c1-15-3-8-19(16(2)13-15)20-14-21(25-24-20)22(28)27-11-9-26(10-12-27)18-6-4-17(23)5-7-18/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.626 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -5.96188	SlogP: 4.30934	Reactive groups: 0

Topological Properties
Globularity: 0.0653792	Sterimol/B1: 3.01571	Sterimol/B2: 4.4142	Sterimol/B3: 5.32942
Sterimol/B4: 5.38616	Sterimol/L: 20.8733

Surface and Volume Properties
Accessible surface: 667.318	Positive charged surface: 383.653	Negative charged surface: 283.666	Volume: 373.75
Hydrophobic surface: 583.271	Hydrophilic surface: 84.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.